3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine

C6H11ClN2 — CID 89149326

IUPAC3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine
SMILESClC1(C[C@H]2CN2)CNC1
InChIInChI=1S/C6H11ClN2/c7-6(3-8-4-6)1-5-2-9-5/h5,8-9H,1-4H2/t5-/m0/s1
InChIKeyRQWFYPDZAAWQFW-YFKPBYRVSA-N
MW146.62 g/mol
LogP-0.07
Rot. Bonds2

About 3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine

3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine (PubChem CID 89149326) has the molecular formula C6H11ClN2 and a molecular weight of 146.62 g/mol. Its IUPAC name is 3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine.

Molecular Properties

Compound Name3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine
PubChem CID89149326
Molecular FormulaC6H11ClN2
Molecular Weight146.62 g/mol
Exact Mass146.06
IUPAC Name3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine
SMILESClC1(C[C@H]2CN2)CNC1
InChIInChI=1S/C6H11ClN2/c7-6(3-8-4-6)1-5-2-9-5/h5,8-9H,1-4H2/t5-/m0/s1
InChIKeyRQWFYPDZAAWQFW-YFKPBYRVSA-N
XLogP-0.07
TPSA33.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine?
The IUPAC name of 3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine (CID 89149326) is 3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine.
What is the SMILES notation for 3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine?
The canonical SMILES for 3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine is ClC1(C[C@H]2CN2)CNC1.
What is the InChIKey of 3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine?
The InChIKey is RQWFYPDZAAWQFW-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11ClN2/c7-6(3-8-4-6)1-5-2-9-5/h5,8-9H,1-4H2/t5-/m0/s1.
What are the key properties of 3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine?
3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine has a molecular weight of 146.62 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-aziridin-2-yl]methyl]-3-chloroazetidine is sourced from PubChem (CID 89149326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).